Molecule card · MolClass #33955
7969035
7969035: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7969035Antifungal Pump Inhibitors · compound_name7969035Mitochondrial Fusion · compound_name
- MolClass ID
- 33955
- InChIKey
- GLCRXIYUGYYDKI-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C3CC(Nc2nc(N)nn23)c4ccc(cc4Cl)Cl
- Standard InChI
- InChI=1S/C19H19Cl2N5O2/c1-27-16-6-3-10(7-17(16)28-2)15-9-14(12-5-4-11(20)8-13(12)21)23-19-24-18(22)25-26(15)19/h3-8,14-15H,9H2,1-2H3,(H3,22,23,24,25)
- Stored Murcko scaffold
- n1cnn2c1NC(c3ccccc3)CC2c4ccccc4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.188
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 7969035
Mitochondrial Fusion
Dataset #19 · 7969035